UCSF

ZINC65536652

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 19th, 2011 26 Yes

Popular Name: 2-{2-[(allylamino)methyl]-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile 2-{2-[(allylamino)methyl]-1H-pyr…

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Other Names:

MFCD00811932

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.97 8.8 -54.85 1 7 1 69 355.418 5 ↓
Mid Mid (pH 6-8) 0.97 6.23 -14.26 0 7 0 68 354.41 5 ↓

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Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.